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PUBCHEM-ZINC01661566

 MMsINC code: MMs02818266
Type: Neutral
Formula: C19H21N5O2
SMILES:   O(C)c1ccc(OC)cc1C1CCc2c(C1)c1c(nc(nc1N)N)nc2
InChI:   InChI=1/C19H21N5O2/c1-25-12-5-6-15(26-2)13(8-12)10-3-4-11-9-22-18-16(14(11)7-10)17(20)23-19(21)24-18/h5-6,8-10H,3-4,7H2,1-2H3,(H4,20,21,22,23,24)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.41 g/mol  logS: -5.32036  SlogP: 2.47884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174557  Sterimol/B1: 2.23783  Sterimol/B2: 2.5215  Sterimol/B3: 6.51608
  Sterimol/B4: 7.55154  Sterimol/L: 16.0706 
 
 Surface and Volume Properties
  Accessible surface: 595.457  Positive charged surface: 464.002  Negative charged surface: 126.188  Volume: 326.875
  Hydrophobic surface: 386.236  Hydrophilic surface: 209.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.